Back to Search
Molecule
Mirodenafil
CAS: 862189-95-5 · C26H37N5O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 862189-95-5
- Molecular Formula
- C26H37N5O5S
- Molecular Mass
- 531.68 g/mol
Identifiers
CAS Registry Number
862189-95-5
SMILES
CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(O)c2c(n1)c(CCC)cn2CC
InChI Key
MIJFNYMSCFYZNY-UHFFFAOYSA-N
InChI
InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33)
Names and Synonyms
- Mirodenafil Common Name
- Mirodenafil Synonym
- Mvix Synonym
- 4H-Pyrrolo[3,2-d]pyrimidin-4-one, 5-ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl- Synonym
- 1-Piperazineethanol, 4-[[3-(5-ethyl-4,5-dihydro-4-oxo-7-propyl-1H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonyl]- Synonym
- 5-Ethyl-3,5-dihydro-2-[5-[[4-(2-hydroxyethyl)-1-piperazinyl]sulfonyl]-2-propoxyphenyl]-7-propyl-4H-pyrrolo[3,2-d]pyrimidin-4-one Synonym
- 5-Ethyl-2-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl]-2-propoxyphenyl]-7-propyl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 531.68 g/mol | CAS Common Chemistry |
| 531.6790000000002 g/mol | RDKit | |
| 531.679 g/mol | RDKit | |
| 531.672 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC=2C(=CN(C12)CC)CCC)C=3C=C(C=CC3OCCC)S(=O)(=O)N4CCN(CCO)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H37N5O5S/c1-4-7-19-18-30(6-3)24-23(19)27-25(28-26(24)33)21-17-20(8-9-22(21)36-16-5-2)37(34,35)31-12-10-29(11-13-31)14-15-32/h8-9,17-18,32H,4-7,10-16H2,1-3H3,(H,27,28,33) | CAS Common Chemistry |
| InChI Key | InChIKey=MIJFNYMSCFYZNY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mirodenafil | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 8 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 121.02000000000001 Ų | RDKit |
| 121.02 Ų | RDKit | |
| LogP | 2.8637000000000015 | RDKit |
| 2.8637 | RDKit | |
| Molar Refractivity | 142.3683999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 531.251540284 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 531.68 g/mol. Edit any field — others recompute live.
